| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+][C@H]([NH+]=c2c1)/C(=C\c3cc(c(c(c3)Cl)OCc4ccc(cc4)C(=O)[O-])Cl)/C#N |
| Molar mass | 478.07252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.65015 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.407947 |
| InChI | InChI=1/C25H21Cl2N3O3/c1-15-2-7-22-23(8-15)30-25(29-22)18(12-28)9-17-10-20(26)24(21(27)11-17)32-13-16-3-5-19(6-4-16)33-14-31/h2-11,25,29-31H,13-14H2,1H3/b18-9-/t25-/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2263.340886 |
| Input SMILES | N#C/C(=C/c1cc(Cl)c(c(c1)Cl)OCc1ccc(cc1)C(=O)[O-])/[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H21Cl2N3O3/c1-15-2-7-22-23(8-15)30-25(29-22)18(12-28)9-17-10-20(26)24(21(27)11-17)32-13-16-3-5-19(6-4-16)33-14-31/h2-11,25,29-31H,13-14H2,1H3/b18-9-/t25-/m1/s1 |
| Total Energy | -2263.312762 |
| Entropy | 3.239343D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2263.311818 |
| Standard InChI Key | InChIKey=BHUMGYUUWKRVGO-RGEMDJBZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2N[C@H](N[C]2[CH]1)\C(=C/[C]3[CH][C](Cl)[C](OC[C]4[CH][CH][C]([CH][CH]4)OCO)[C](Cl)[CH]3)C#N |
| SMILES | O[C][O][C]1[CH][CH][C]([CH][CH]1)CO[C]1[C]([CH][C]([CH][C]1Cl)/C=C(\[C@H]1N[C]2[C]([CH][CH][C]([CH]2)C)N1)/C#N)Cl |
| Gibbs energy | -2263.408399 |
| Thermal correction to Energy | 0.436071 |
| Thermal correction to Enthalpy | 0.437015 |
| Thermal correction to Gibbs energy | 0.340434 |
